property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002852034090678512045554
|
10028520340906785120455541860977908028727894051162700327915750193339099412707773564835927697840043041883832120320998322481862505743064463265885726113920168
| 2025-04-16T16:03:53
|
DS_4lev0d7cs1yl_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -1,650.911255
|
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data/MD/4240/MD_9985399391223336507104240.json
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DS_4lev0d7cs1yl_0
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DS_4lev0d7cs1yl_0
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data/MD/4240/MD_9985399391223336507104240.json
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DS_4lev0d7cs1yl_0
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DS_4lev0d7cs1yl_0
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[
0,
0,
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[
"data.000_set.000_36"
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
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PO_1006036388936775839687071
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| 2025-04-16T15:23:12
|
DS_4lev0d7cs1yl_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -1,640.311646
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DS_4lev0d7cs1yl_0
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| 2025-04-17T18:26:41
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DS_4lev0d7cs1yl_0
| 1
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VASP 5.4.4
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DFT-PBE
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A12B10C2D
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data/MD/4240/MD_9985399391223336507104240.json
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PO_4982500952674923425269810
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| 2025-04-16T20:17:40
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DS_4lev0d7cs1yl_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_4lev0d7cs1yl_0
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 400
| 4
| 0
|
[
0,
0,
0
] |
[
"data.002_set.000_15"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null |
{"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"}
|
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